N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H32F6N6O6S — CID 117078063

IUPACN-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCCNC(=O)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N6O2S.2C2HF3O2/c1-32(2)12-4-11-28-25(34)20-6-3-5-18(13-20)17-33(22-8-9-22)27(35)26-31-23-10-7-19(14-24(23)36-26)21-15-29-30-16-21;2*3-2(4,5)1(6)7/h3,5-7,10,13-16,22H,4,8-9,11-12,17H2,1-2H3,(H,28,34)(H,29,30);2*(H,6,7)
InChIKeyFYMRUGOCBXOXTK-UHFFFAOYSA-N
MW730.69 g/mol
LogP5.44
Rot. Bonds10

About N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117078063) has the molecular formula C31H32F6N6O6S and a molecular weight of 730.69 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117078063
Molecular FormulaC31H32F6N6O6S
Molecular Weight730.69 g/mol
Exact Mass730.20
IUPAC NameN-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCCNC(=O)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N6O2S.2C2HF3O2/c1-32(2)12-4-11-28-25(34)20-6-3-5-18(13-20)17-33(22-8-9-22)27(35)26-31-23-10-7-19(14-24(23)36-26)21-15-29-30-16-21;2*3-2(4,5)1(6)7/h3,5-7,10,13-16,22H,4,8-9,11-12,17H2,1-2H3,(H,28,34)(H,29,30);2*(H,6,7)
InChIKeyFYMRUGOCBXOXTK-UHFFFAOYSA-N
XLogP5.44
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.69
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117078063) is N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCCNC(=O)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FYMRUGOCBXOXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S.2C2HF3O2/c1-32(2)12-4-11-28-25(34)20-6-3-5-18(13-20)17-33(22-8-9-22)27(35)26-31-23-10-7-19(14-24(23)36-26)21-15-29-30-16-21;2*3-2(4,5)1(6)7/h3,5-7,10,13-16,22H,4,8-9,11-12,17H2,1-2H3,(H,28,34)(H,29,30);2*(H,6,7).
What are the key properties of N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 730.69 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).